4-[Ethyl(phenylmethyl)amino]benzaldehyde - ≥95% , CAS No.67676-47-5

CAS: 67676-47-5 Cat. No.: E1072809 Numéro CE: 614-101-8 PubChem CID: 282269

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C=O
• IUPAC Name: 4-[benzyl(ethyl)amino]benzaldehyde
• InChIKey: YVBIDCBDRUUGEA-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO/c1-2-17(12-14-6-4-3-5-7-14)16-10-8-15(13-18)9-11-16/h3-11,13H,2,12H2,1H3
• Isomères SMILES: CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C=O
• CAS alternatif: 67676-47-5
• PubChem CID: 282269
• Numéro NSC: 135484

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Dialkylarylamines Benzylamines Benzoyl derivatives Benzaldehydes Aniline and substituted anilines Aralkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Benzaldehyde - Benzoyl - Benzylamine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aralkylamine - Aryl-aldehyde - Tertiary amine - Amine - Aldehyde - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Poids moléculaire: 239.310 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 239.131 Da
• Monoisotopic Mass: 239.131 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 239.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1